(3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C19H18FNO2 — CID 58110194

IUPAC(3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESO=C1CCC[C@@]2(c3ccc(F)cc3)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C19H18FNO2/c20-16-10-8-15(9-11-16)19-12-4-7-18(22)21(19)17(13-23-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,19+/m1/s1
InChIKeyKKYROIXBOFHXNF-MJGOQNOKSA-N
MW311.36 g/mol
LogP3.76
Rot. Bonds2

About (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 58110194) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID58110194
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name(3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESO=C1CCC[C@@]2(c3ccc(F)cc3)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C19H18FNO2/c20-16-10-8-15(9-11-16)19-12-4-7-18(22)21(19)17(13-23-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,19+/m1/s1
InChIKeyKKYROIXBOFHXNF-MJGOQNOKSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 58110194) is (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is O=C1CCC[C@@]2(c3ccc(F)cc3)OC[C@H](c3ccccc3)N12.
What is the InChIKey of (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is KKYROIXBOFHXNF-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H18FNO2/c20-16-10-8-15(9-11-16)19-12-4-7-18(22)21(19)17(13-23-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,19+/m1/s1.
What are the key properties of (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 311.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-8a-(4-fluorophenyl)-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 58110194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).